#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011555.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011555 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e503 _journal_page_last e504 _publ_section_title ; A three-dimensional open-framework zinc arsenate, (C~4~H~12~N~2~)~2~[Zn~7~(AsO~4~)~6~(H~2~O)~2~] ; loop_ _publ_author_name 'Kongshaug, Kjell Ove' 'Fjellv\%ag, Helmer' 'Lillerud, Karl Petter' _chemical_formula_moiety '2C4 H12 N2 2+, H4 As6 O26 Zn7 4-' _chemical_formula_sum 'C8 H28 As6 N4 O26 Zn7' _chemical_formula_iupac '(C4 H12 N2)2 [Zn7 (As O4)6 (H2 O)2]' _chemical_formula_weight 1503.455 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.5880(14) _cell_length_b 8.3559(7) _cell_length_c 23.4129(18) _cell_angle_alpha 90.00 _cell_angle_beta 104.564(4) _cell_angle_gamma 90.00 _cell_volume 3140.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 3.179 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol As1 .26918(3) .50999(7) .54802(2) .00799(12) Uani d . 1 . . As As2 .05209(3) .28361(7) .13313(2) .00828(12) Uani d . 1 . . As As3 .17838(3) .50461(7) .30936(2) .00834(12) Uani d . 1 . . As Zn1 .30098(4) .65114(8) .42636(3) .00896(13) Uani d . 1 . . Zn Zn2 -.14715(4) .35305(8) .07431(3) .00908(14) Uani d . 1 . . Zn Zn3 .24056(4) .38125(8) .19269(3) .00976(14) Uani d . 1 . . Zn Zn4 .0000 .30442(11) .2500 .00970(19) Uani d S 1 . . Zn O1 .3245(2) .3634(5) .58939(16) .0159(8) Uani d . 1 . . O O2 .1798(2) .4451(5) .50431(16) .0161(9) Uani d . 1 . . O O3 .2507(2) .6421(5) .59762(16) .0115(8) Uani d . 1 . . O O4 .3292(2) .6040(5) .50954(15) .0123(8) Uani d . 1 . . O O5 .0935(2) .1434(5) .09622(16) .0121(8) Uani d . 1 . . O O6 .0216(2) .1793(4) .18557(16) .0119(8) Uani d . 1 . . O O7 -.0273(2) .3795(5) .08565(16) .0116(8) Uani d . 1 . . O O8 .1224(2) .4234(4) .16244(16) .0115(8) Uani d . 1 . . O O9 .2159(2) .4929(5) .38491(15) .0107(7) Uani d . 1 . . O O10 .1931(3) .6885(5) .28760(16) .0158(8) Uani d . 1 . . O O11 .0786(2) .4587(5) .29750(17) .0182(9) Uani d . 1 . . O O12 .2335(2) .3720(5) .28051(15) .0124(8) Uani d . 1 . . O OW .3168(3) .5693(5) .20120(17) .0138(8) Uani d . 1 . . O N1 .4585(3) .2146(6) .0799(2) .0162(10) Uani d . 1 . . N N2 .6076(3) .3471(6) .1519(2) .0136(10) Uani d . 1 . . N C1 .5411(4) .2887(8) .1785(3) .0139(12) Uani d . 1 . . C C2 .4585(4) .3062(7) .1344(3) .0152(12) Uani d . 1 . . C C3 .5262(4) .7284(8) .5522(3) .0170(12) Uani d . 1 . . C C4 .6086(4) .2555(7) .0968(3) .0155(12) Uani d . 1 . . C H1 .413(4) .224(8) .055(3) .020 Uiso d . 1 . . H H2 .470(4) .110(9) .092(3) .020 Uiso d . 1 . . H H3 .602(4) .438(9) .143(3) .020 Uiso d . 1 . . H H4 .663(4) .355(8) .173(3) .020 Uiso d . 1 . . H H5 .555(4) .186(9) .196(3) .020 Uiso d . 1 . . H H6 .543(4) .345(9) .209(3) .020 Uiso d . 1 . . H H7 .412(4) .267(8) .154(3) .020 Uiso d . 1 . . H H8 .448(4) .417(9) .126(3) .020 Uiso d . 1 . . H H9 .514(4) .624(9) .543(3) .020 Uiso d . 1 . . H H10 .526(4) .787(8) .522(3) .020 Uiso d . 1 . . H H11 .621(4) .158(9) .107(3) .020 Uiso d . 1 . . H H12 .648(4) .295(8) .084(3) .020 Uiso d . 1 . . H H13 .304(4) .659(9) .218(3) .020 Uiso d . 1 . . H H14 .322(4) .589(9) .171(3) .020 Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As1 .0091(2) .0074(3) .0073(2) -.0003(2) .00190(18) -.0005(2) As2 .0080(2) .0080(3) .0085(3) .0005(2) .00160(19) -.0002(2) As3 .0090(2) .0080(3) .0082(2) -.0012(2) .00239(18) -.0004(2) Zn1 .0100(3) .0085(3) .0086(3) .0002(2) .0029(2) .0005(2) Zn2 .0081(3) .0085(3) .0105(3) .0003(2) .0023(2) .0009(2) Zn3 .0094(3) .0088(3) .0106(3) .0007(2) .0016(2) .0002(2) Zn4 .0101(4) .0101(4) .0087(4) .000 .0020(3) .000 O1 .027(2) .008(2) .014(2) .0042(17) .0050(17) .0036(16) O2 .0098(18) .028(2) .0092(18) -.0066(17) .0003(14) -.0074(17) O3 .018(2) .0077(18) .0081(18) .0043(16) .0024(15) .0036(15) O4 .0118(18) .017(2) .0078(18) -.0038(16) .0027(14) .0020(16) O5 .0117(18) .0111(19) .0150(19) -.0007(16) .0063(15) -.0025(16) O6 .0170(19) .0077(19) .0117(19) .0024(16) .0047(15) .0008(15) O7 .0083(17) .014(2) .0119(19) .0008(16) .0017(14) .0038(16) O8 .0103(18) .0096(19) .0125(19) -.0002(15) -.0010(14) -.0019(16) O9 .0150(18) .0092(19) .0073(17) -.0031(16) .0020(14) -.0032(15) O10 .025(2) .012(2) .0104(19) -.0050(17) .0047(16) .0011(16) O11 .0122(19) .023(2) .022(2) -.0075(17) .0084(16) -.0101(18) O12 .0143(19) .016(2) .0082(18) .0031(16) .0046(15) -.0003(16) OW .024(2) .010(2) .009(2) -.0018(17) .0063(17) -.0010(16) N1 .011(2) .012(2) .021(3) -.001(2) -.003(2) .004(2) N2 .015(2) .008(2) .018(3) -.003(2) .0044(19) -.001(2) C1 .014(3) .014(3) .014(3) .000(2) .005(2) .005(2) C2 .014(3) .014(3) .018(3) -.002(2) .003(2) .000(3) C3 .023(3) .012(3) .017(3) -.004(3) .007(2) .000(3) C4 .018(3) .013(3) .017(3) -.001(2) .007(2) -.001(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag As1 O2 . 1.667(4) no As1 O1 . 1.683(4) no As1 O3 . 1.686(4) no As1 O4 . 1.695(4) no As2 O8 . 1.671(4) no As2 O6 . 1.684(4) no As2 O7 . 1.696(4) no As2 O5 . 1.699(4) no As3 O11 . 1.653(4) no As3 O10 . 1.656(4) no As3 O12 . 1.682(4) no As3 O9 . 1.724(3) no Zn1 O4 . 1.926(4) no Zn1 O3 7_566 1.947(4) no Zn1 O5 4_555 1.953(4) no Zn1 O9 . 1.998(4) no Zn2 O1 8_455 1.924(4) no Zn2 O2 2 1.942(4) no Zn2 O7 . 1.951(4) no Zn2 O9 2 2.031(4) no Zn3 O10 4_545 1.940(4) yes Zn3 O8 . 1.942(4) yes Zn3 OW . 1.995(4) yes Zn3 O12 . 2.090(4) yes Zn3 O3 6_565 2.282(4) yes Zn4 O6 . 1.941(4) no Zn4 O6 2 1.941(4) no Zn4 O11 . 1.967(4) no Zn4 O11 2 1.967(4) no O1 Zn2 8_556 1.924(4) no O2 Zn2 2 1.942(4) no O3 Zn1 7_566 1.947(4) no O3 Zn3 6_566 2.282(4) no O5 Zn1 4_545 1.953(4) no O9 Zn2 2 2.031(4) no O10 Zn3 4 1.940(4) no OW H13 . .89(7) no OW H14 . .74(7) no N1 C2 . 1.488(8) no N1 C3 6_565 1.507(8) no N1 H1 . .83(7) no N1 H2 . .93(7) no N2 C1 . 1.480(7) no N2 C4 . 1.503(8) no N2 H3 . .79(7) no N2 H4 . .93(7) no C1 C2 . 1.502(8) no C1 H5 . .95(7) no C1 H6 . .85(7) no C2 H7 . 1.04(6) no C2 H8 . .96(7) no C3 C4 6_566 1.504(8) no C3 N1 6_566 1.507(8) no C3 H9 . .91(7) no C3 H10 . .85(7) no C4 C3 6_565 1.504(8) no C4 H11 . .86(7) no C4 H12 . .85(7) no